N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide

C20H23N3O2 — CID 110811558

IUPACN-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C20H23N3O2/c24-19(16-17-8-3-1-4-9-17)22-12-7-13-23(15-14-22)20(25)21-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,21,25)
InChIKeyVYPWUCQPMJZVHD-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.00
Rot. Bonds3

About N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide

N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811558) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
PubChem CID110811558
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C20H23N3O2/c24-19(16-17-8-3-1-4-9-17)22-12-7-13-23(15-14-22)20(25)21-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,21,25)
InChIKeyVYPWUCQPMJZVHD-UHFFFAOYSA-N
XLogP3.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813956
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792
1-benzyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 38953906
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
2-[4-(benzylamino)phenyl]-1-pyrrolidin-1-ylethanone
CID 42852689
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide (CID 110811558) is N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide is O=C(Cc1ccccc1)N1CCCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VYPWUCQPMJZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-19(16-17-8-3-1-4-9-17)22-12-7-13-23(15-14-22)20(25)21-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,21,25).
What are the key properties of N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide?
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).